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. 2015 Jul 13;20(7):12623–12651. doi: 10.3390/molecules200712623

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© 2015 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).

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Docking of HIV integrase inhibitor, (22), with HIV integrase-viral DNA complex. The De Luca model of the integrase-LTR complex was used for docking. The DDE catalytic triad (Asp64, Asp116 and Glu152) and two Mg²⁺ ions (spheres) are shown. The compound binds to integrase by coordinating with the metal ions present in the catalytic core. The docked position is also stabilized by hydrogen bonding between Asp64 and the enol hydroxyl group [49].